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- ChemComp-FO5: 3-oxo-3-{4-[3-(thiophen-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl... -

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Basic information

EntryDatabase: PDB chemical components / ID: FO5
NameName: 3-oxo-3-{4-[3-(thiophen-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}propanenitrile

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Chemical information

Composition
Formula: C14H14N4O2S / Number of atoms: 35 / Formula weight: 302.352 / Formal charge: 0
Others

3tp0

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: FO5 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3TP0
History
Create componentSep 13, 2011
External linksUniChem / ChemSpider / ChEMBL / PubChem / PubChem_TPharma / SureChEMBL / ZINC / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 12.01N#CCC(=O)N3CCC(c1onc(n1)c2sccc2)CC3
CACTVS 3.370O=C(CC#N)N1CCC(CC1)c2onc(n2)c3sccc3
OpenEye OEToolkits 1.7.2c1cc(sc1)c2nc(on2)C3CCN(CC3)C(=O)CC#N

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SMILES CANONICAL

CACTVS 3.370O=C(CC#N)N1CCC(CC1)c2onc(n2)c3sccc3
OpenEye OEToolkits 1.7.2c1cc(sc1)c2nc(on2)C3CCN(CC3)C(=O)CC#N

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InChI

InChI 1.03InChI=1S/C14H14N4O2S/c15-6-3-12(19)18-7-4-10(5-8-18)14-16-13(17-20-14)11-2-1-9-21-11/h1-2,9-10H,3-5,7-8H2

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InChIKey

InChI 1.03SSTGJZVDCOEUFG-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.013-oxo-3-{4-[3-(thiophen-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}propanenitrile
OpenEye OEToolkits 1.7.23-oxidanylidene-3-[4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]propanenitrile

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PDB entries

Showing all 1 items

PDB-3tp0:
Structural activation of the transcriptional repressor EthR from M. tuberculosis by single amino-acid change mimicking natural and synthetic ligands

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